5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C14H18N4O3 — CID 5578

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IUPAC5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyIEDVJHCEMCRBQM-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.26
Rot. Bonds5

About 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 5578) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID5578
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyIEDVJHCEMCRBQM-UHFFFAOYSA-N
XLogP1.26
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Diaveridine
CID 21453
Brodimoprim
CID 68760
Iclaprim
CID 213043
Ormetoprim
CID 23418
Tetroxoprim
CID 65450
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Aditoprime
CID 68755
Metioprim
CID 68590
Trimethoprim lactate
CID 3084396
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Diamino-5-[3',4'-Dimethoxy-5'-(5-Carboxyl-1-Pentynyl)]benzyl Pyrimidine
CID 5271440
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 5578) is 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IEDVJHCEMCRBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18).
What are the key properties of 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 290.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 5578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).